Ab Initio Elucidation of the Nature of the Bonding of Tetrahedral Nitrides (BN, AlN, GaN, and InN), Hexagonal BN, and Graphene

Batch files for the programs: siesta, denchar, mprop allowing the analysis of the projected density of states and the wave function of the corresponding states, used in the preparation of the related publication.Files description:wurtzite.tgz - wurtzite materials w-InN, w-GaN, w-AlN, w-BNlayered.tgz - layered materials h-BN, graphiteBoth gzipped tar archives (.tgz) are duplicated in .zip format.File input.fdf is a main input file for SIESTA, i.e. execution: siesta < input.fdf | tee output.txtFile xc.fdf is included by main siesta input to add more setup parameters.File zmatrix.xyz is a file with system coordinates in Angstrom.Files *.ion are pseudopotentials for SIESTA with GGA-1/2 correction scheme.Files denchar.fdf are inputs for the denchar program distributed with SIESTA package.Files pdos.mpr are inputs for the mprop program distributed with SIESTA package. They define PDOS series used in related publication.Files cohp.mpr are inputs file for the mprop program distributed with SIESTA package. They define series for COHP analysis used in related publication.